Two-sample hypothesis testing for comparing two networks is an important yet difficult problem. Major challenges include: potentially different sizes and sparsity levels; non-repeated observations of adjacency matrices; computational scalability; and theoretical investigations, especially on finite-sample accuracy and minimax optimality. In this article, we propose the first provably higher-order accurate two-sample inference method by comparing network moments. Our method extends the classical two-sample t-test to the network setting. We make weak modeling assumptions and can effectively handle networks of different sizes and sparsity levels. We establish strong finite-sample theoretical guarantees, including rate-optimality properties. Our method is easy to implement and computes fast. We also devise a novel nonparametric framework of offline hashing and fast querying particularly effective for maintaining and querying very large network databases. We demonstrate the effectiveness of our method by comprehensive simulations. We apply our method to two real-world data sets and discover interesting novel structures.

A prevalent feature of high-dimensional data is the dependence among covariates, and model selection is known to be challenging when covariates are highly correlated. To perform model selection for the high-dimensional Cox proportional hazards model in presence of correlated covariates with factor structure, we propose a new model, Factor-Augmented Regularized Model for Hazard Regression (FarmHazard), which builds upon latent factors that drive covariate dependence and extends Cox's model. This new model generates procedures that operate in two steps by learning factors and idiosyncratic components from high-dimensional covariate vectors and then using them as new predictors. Cox's model is a widely used semi-parametric model for survival analysis, where censored data and time-dependent covariates bring additional technical challenges. We prove model selection consistency and estimation consistency under mild conditions. We also develop a factor-augmented variable screening procedure to deal with strong correlations in ultra-high dimensional problems. Extensive simulations and real data experiments demonstrate that our procedures enjoy good performance and achieve better results on model selection, out-of-sample C-index and screening than alternative methods.

Power systems are prone to a variety of events (e.g. line trips and generation loss) and real-time identification of such events is crucial in terms of situational awareness, reliability, and security. Using measurements from multiple synchrophasors, i.e., phasor measurement units (PMUs), we propose to identify events by extracting features based on modal dynamics. We combine such traditional physics-based feature extraction methods with machine learning to distinguish different event types. Including all measurement channels at each PMU allows exploiting diverse features but also requires learning classification models over a high-dimensional space. To address this issue, various feature selection methods are implemented to choose the best subset of features. Using the obtained subset of features, we investigate the performance of two well-known classification models, namely, logistic regression (LR) and support vector machines (SVM) to identify generation loss and line trip events in two datasets. The first dataset is obtained from simulated generation loss and line trip events in the Texas 2000-bus synthetic grid. The second is a proprietary dataset with labeled events obtained from a large utility in the USA involving measurements from nearly 500 PMUs. Our results indicate that the proposed framework is promising for identifying the two types of events.

Today, many industrial processes are undergoing digital transformation, which often requires the integration of well-understood domain models and state-of-the-art machine learning technology in business processes. However, requirements elicitation and design decision making about when, where and how to embed various domain models and end-to-end machine learning techniques properly into a given business workflow requires further exploration. This paper aims to provide an overview of the requirements engineering process for machine learning applications in terms of cross domain collaborations. We first review the literature on requirements engineering for machine learning, and then go through the collaborative requirements analysis process step-by-step. An example case of industrial data-driven intelligence applications is also discussed in relation to the aforementioned steps.

Dermatological diagnosis automation is essential in addressing the high prevalence of skin diseases and critical shortage of dermatologists. Despite approaching expert-level diagnosis performance, convolutional neural network (ConvNet) adoption in clinical practice is impeded by their limited explainability, and by subjective, expensive explainability validations. We introduce DermX and DermX+, an end-to-end framework for explainable automated dermatological diagnosis. DermX is a clinically-inspired explainable dermatological diagnosis ConvNet, trained using DermXDB, a 554 image dataset annotated by eight dermatologists with diagnoses, supporting explanations, and explanation attention maps. DermX+ extends DermX with guided attention training for explanation attention maps. Both methods achieve near-expert diagnosis performance, with DermX, DermX+, and dermatologist F1 scores of 0.79, 0.79, and 0.87, respectively. We assess the explanation performance in terms of identification and localization by comparing model-selected with dermatologist-selected explanations, and gradient-weighted class-activation maps with dermatologist explanation maps, respectively. DermX obtained an identification F1 score of 0.77, while DermX+ obtained 0.79. The localization F1 score is 0.39 for DermX and 0.35 for DermX+. These results show that explainability does not necessarily come at the expense of predictive power, as our high-performance models provide expert-inspired explanations for their diagnoses without lowering their diagnosis performance.

Most classifiers rely on discriminative boundaries that separate instances of each class from everything else. We argue that discriminative boundaries are counter-intuitive as they define semantics by what-they-are-not; and should be replaced by generative classifiers which define semantics by what-they-are. Unfortunately, generative classifiers are significantly less accurate. This may be caused by the tendency of generative models to focus on easy to model semantic generative factors and ignore non-semantic factors that are important but difficult to model. We propose a new generative model in which semantic factors are accommodated by shell theory's hierarchical generative process and non-semantic factors by an instance specific noise term. We use the model to develop a classification scheme which suppresses the impact of noise while preserving semantic cues. The result is a surprisingly accurate generative classifier, that takes the form of a modified nearest-neighbor algorithm; we term it distance classification. Unlike discriminative classifiers, a distance classifier: defines semantics by what-they-are; is amenable to incremental updates; and scales well with the number of classes.

Background and Objective: Parkinson's disease (PD) is the second most common progressive neurological condition after Alzheimer's, characterized by motor and non-motor symptoms. Developing a method to diagnose the condition in its beginning phases is essential because of the significant number of individuals afflicting with this illness. PD is typically identified using motor symptoms or other Neuroimaging techniques, such as DATSCAN and SPECT. These methods are expensive, time-consuming, and unavailable to the general public; furthermore, they are not very accurate. These constraints encouraged us to develop a novel technique using SHAP and Hard Voting Ensemble Method based on voice signals. Methods: In this article, we used Pearson Correlation Coefficients to understand the relationship between input features and the output, and finally, input features with high correlation were selected. These selected features were classified by the Extreme Gradient Boosting (XGBoost), Light Gradient Boosting Machine (LightGBM), Gradient Boosting, and Bagging. Moreover, the Hard Voting Ensemble Method was determined based on the performance of the four classifiers. At the final stage, we proposed Shapley Additive exPlanations (SHAP) to rank the features according to their significance in diagnosing Parkinson's disease. Results and Conclusion: The proposed method achieved 85.42% accuracy, 84.94% F1-score, 86.77% precision, 87.62% specificity, and 83.20% sensitivity. The study's findings demonstrated that the proposed method outperformed state-of-the-art approaches and can assist physicians in diagnosing Parkinson's cases.

High quality energy systems information is a crucial input to energy systems research, modeling, and decision-making. Unfortunately, actionable information about energy systems is often of limited availability, incomplete, or only accessible for a substantial fee or through a non-disclosure agreement. Recently, remotely sensed data (e.g., satellite imagery, aerial photography) have emerged as a potentially rich source of energy systems information. However, the use of these data is frequently challenged by its sheer volume and complexity, precluding manual analysis. Recent breakthroughs in machine learning have enabled automated and rapid extraction of useful information from remotely sensed data, facilitating large-scale acquisition of critical energy system variables. Here we present a systematic review of the literature on this emerging topic, providing an in-depth survey and review of papers published within the past two decades. We first taxonomize the existing literature into ten major areas, spanning the energy value chain. Within each research area, we distill and critically discuss major features that are relevant to energy researchers, including, for example, key challenges regarding the accessibility and reliability of the methods. We then synthesize our findings to identify limitations and trends in the literature as a whole, and discuss opportunities for innovation. These include the opportunity to extend the methods beyond electricity to broader energy systems and wider geographic areas; and the ability to expand the use of these methods in research and decision making as satellite data become cheaper and easier to access. We also find that there are persistent challenges: limited standardization and rigor of performance assessments; limited sharing of code, which would improve replicability; and a limited consideration of the ethics and privacy of data.

Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials exhibited, however, strong biases originating from underrepresented chemical elements and structural prototypes in the available data. We tackled this issue computing additional data to provide better balance across both chemical and crystal-symmetry space. Crystal-graph networks trained with this new data show unprecedented generalization accuracy, and allow for reliable, accelerated exploration of the whole space of inorganic compounds. We applied this universal network to perform machine-learning assisted high-throughput materials searches including 2500 binary and ternary structure prototypes and spanning about 1 billion compounds. After validation using density-functional theory, we uncover in total 19512 additional materials on the convex hull of thermodynamic stability and ~150000 compounds with a distance of less than 50 meV/atom from the hull. Combining again machine learning and ab-initio methods, we finally evaluate the discovered materials for applications as superconductors, superhard materials, and we look for candidates with large gap deformation potentials, finding several compounds with extreme values of these properties.

The selection of most informative and discriminative features from high-dimensional data has been noticed as an important topic in machine learning and data engineering. Using matrix factorization-based techniques such as nonnegative matrix factorization for feature selection has emerged as a hot topic in feature selection. The main goal of feature selection using matrix factorization is to extract a subspace which approximates the original space but in a lower dimension. In this study, rank revealing QR (RRQR) factorization, which is computationally cheaper than singular value decomposition (SVD), is leveraged in obtaining the most informative features as a novel unsupervised feature selection technique. This technique uses the permutation matrix of QR for feature selection which is a unique property to this factorization method. Moreover, QR factorization is embedded into non-negative matrix factorization (NMF) objective function as a new unsupervised feature selection method. Lastly, a hybrid feature selection algorithm is proposed by coupling RRQR, as a filter-based technique, and a Genetic algorithm as a wrapper-based technique. In this method, redundant features are removed using RRQR factorization and the most discriminative subset of features are selected using the Genetic algorithm. The proposed algorithm shows to be dependable and robust when compared against state-of-the-art feature selection algorithms in supervised, unsupervised, and semi-supervised settings. All methods are tested on seven available microarray datasets using KNN, SVM and C4.5 classifiers. In terms of evaluation metrics, the experimental results shows that the proposed method is comparable with the state-of-the-art feature selection.